NPASS drugs

Drug Information

Drug ID:	NPD6304
Drug Name:
Molecular Formula:	C25H30N4O9S2
Canonical SMILES:	O=C([C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=C([C@@H](c1ccccc1)N)O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C
Standard InCHI:	InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14?,15-,16-,17+,18+,21-/m1/s1
Standard InCHIKey:	OPYGFNJSCUDTBT-WWLRNLOPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6304

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	122
0.1-0.2	1080
0.2-0.3	8150
0.3-0.4	15330
0.4-0.5	5185
0.5-0.6	815
0.6-0.7	194
0.7-0.8	13
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8618	NPC468984
Intermediate Similarity	0.784	NPC13470
Intermediate Similarity	0.7702	NPC322878
Intermediate Similarity	0.7278	NPC300315
Intermediate Similarity	0.7278	NPC286551
Intermediate Similarity	0.7178	NPC89489
Intermediate Similarity	0.7175	NPC315388
Intermediate Similarity	0.7111	NPC326407
Intermediate Similarity	0.7111	NPC317725
Intermediate Similarity	0.7111	NPC318930
Intermediate Similarity	0.7111	NPC317362
Intermediate Similarity	0.7041	NPC105717
Intermediate Similarity	0.7006	NPC314388
Intermediate Similarity	0.7006	NPC315283
Remote Similarity	0.6964	NPC313867
Remote Similarity	0.6964	NPC315266
Remote Similarity	0.6964	NPC316008
Remote Similarity	0.6923	NPC314358
Remote Similarity	0.6914	NPC130309
Remote Similarity	0.6905	NPC476978
Remote Similarity	0.6807	NPC471265
Remote Similarity	0.6807	NPC471264
Remote Similarity	0.6802	NPC283783
Remote Similarity	0.6786	NPC263493
Remote Similarity	0.6786	NPC269398
Remote Similarity	0.6765	NPC471680
Remote Similarity	0.6727	NPC287401
Remote Similarity	0.6707	NPC127741
Remote Similarity	0.6706	NPC52748
Remote Similarity	0.6705	NPC2501
Remote Similarity	0.6705	NPC469903
Remote Similarity	0.6687	NPC6975
Remote Similarity	0.6687	NPC141050
Remote Similarity	0.6686	NPC329761
Remote Similarity	0.6686	NPC225648
Remote Similarity	0.6667	NPC202521
Remote Similarity	0.6667	NPC209509
Remote Similarity	0.6667	NPC475168
Remote Similarity	0.6667	NPC98424
Remote Similarity	0.6667	NPC7817
Remote Similarity	0.6667	NPC5620
Remote Similarity	0.6667	NPC178662
Remote Similarity	0.6667	NPC470884
Remote Similarity	0.6667	NPC92784
Remote Similarity	0.6667	NPC476133
Remote Similarity	0.6647	NPC161069
Remote Similarity	0.6647	NPC240848
Remote Similarity	0.6647	NPC77905
Remote Similarity	0.6628	NPC262077
Remote Similarity	0.6607	NPC68865
Remote Similarity	0.6604	NPC476990
Remote Similarity	0.6599	NPC477527
Remote Similarity	0.6591	NPC122590
Remote Similarity	0.659	NPC145113
Remote Similarity	0.6568	NPC132636
Remote Similarity	0.6562	NPC71684
Remote Similarity	0.6561	NPC470544
Remote Similarity	0.6556	NPC469902
Remote Similarity	0.6554	NPC470902
Remote Similarity	0.6552	NPC471820
Remote Similarity	0.6552	NPC471821
Remote Similarity	0.655	NPC139326
Remote Similarity	0.6543	NPC22746
Remote Similarity	0.6538	NPC472923
Remote Similarity	0.6536	NPC326349
Remote Similarity	0.6536	NPC324850
Remote Similarity	0.6536	NPC323336
Remote Similarity	0.6529	NPC163392
Remote Similarity	0.6529	NPC239762
Remote Similarity	0.6522	NPC252878
Remote Similarity	0.6519	NPC470545
Remote Similarity	0.6514	NPC129666
Remote Similarity	0.6503	NPC101719
Remote Similarity	0.65	NPC200964
Remote Similarity	0.6494	NPC83790
Remote Similarity	0.6494	NPC311658
Remote Similarity	0.6494	NPC138775
Remote Similarity	0.6494	NPC128237
Remote Similarity	0.6491	NPC469427
Remote Similarity	0.6491	NPC469426
Remote Similarity	0.6491	NPC168113
Remote Similarity	0.6485	NPC473322
Remote Similarity	0.6481	NPC46427
Remote Similarity	0.6478	NPC470546
Remote Similarity	0.6477	NPC329731
Remote Similarity	0.6477	NPC4910
Remote Similarity	0.6464	NPC469901
Remote Similarity	0.6453	NPC197682
Remote Similarity	0.6453	NPC176226
Remote Similarity	0.6447	NPC59827
Remote Similarity	0.6447	NPC184933
Remote Similarity	0.6446	NPC200589
Remote Similarity	0.6444	NPC297145
Remote Similarity	0.6444	NPC197743
Remote Similarity	0.6442	NPC222466
Remote Similarity	0.6441	NPC162104
Remote Similarity	0.6433	NPC476259
Remote Similarity	0.6432	NPC473000
Remote Similarity	0.6424	NPC319766
Remote Similarity	0.6415	NPC254088
Remote Similarity	0.6409	NPC469898
Remote Similarity	0.6407	NPC255447
Remote Similarity	0.6404	NPC56685
Remote Similarity	0.6404	NPC473341
Remote Similarity	0.6404	NPC262166
Remote Similarity	0.6391	NPC248283
Remote Similarity	0.6374	NPC471527
Remote Similarity	0.6369	NPC246079
Remote Similarity	0.6352	NPC239357
Remote Similarity	0.6344	NPC469904
Remote Similarity	0.6335	NPC153554
Remote Similarity	0.6327	NPC329961
Remote Similarity	0.6327	NPC122427
Remote Similarity	0.6324	NPC15068
Remote Similarity	0.6313	NPC5194
Remote Similarity	0.6313	NPC261934
Remote Similarity	0.631	NPC475204
Remote Similarity	0.631	NPC475123
Remote Similarity	0.6307	NPC135121
Remote Similarity	0.6296	NPC477462
Remote Similarity	0.6294	NPC477526
Remote Similarity	0.629	NPC63040
Remote Similarity	0.6289	NPC197470
Remote Similarity	0.6287	NPC111428
Remote Similarity	0.6286	NPC477217
Remote Similarity	0.6286	NPC201244
Remote Similarity	0.6284	NPC473003
Remote Similarity	0.6281	NPC477638
Remote Similarity	0.6281	NPC477632
Remote Similarity	0.6278	NPC473002
Remote Similarity	0.627	NPC210377
Remote Similarity	0.627	NPC5719
Remote Similarity	0.627	NPC217804
Remote Similarity	0.627	NPC63931
Remote Similarity	0.627	NPC22883
Remote Similarity	0.6263	NPC469900
Remote Similarity	0.6257	NPC300443
Remote Similarity	0.625	NPC81026
Remote Similarity	0.625	NPC285926
Remote Similarity	0.625	NPC315276
Remote Similarity	0.625	NPC14672
Remote Similarity	0.6244	NPC477636
Remote Similarity	0.6243	NPC307357
Remote Similarity	0.6243	NPC268841
Remote Similarity	0.6243	NPC46098
Remote Similarity	0.6237	NPC61004
Remote Similarity	0.623	NPC62104
Remote Similarity	0.623	NPC1390
Remote Similarity	0.623	NPC473001
Remote Similarity	0.6222	NPC202198
Remote Similarity	0.6218	NPC477637
Remote Similarity	0.6203	NPC474584
Remote Similarity	0.6196	NPC302169
Remote Similarity	0.6193	NPC266741
Remote Similarity	0.6183	NPC189116
Remote Similarity	0.6181	NPC165538
Remote Similarity	0.6181	NPC477631
Remote Similarity	0.6164	NPC35850
Remote Similarity	0.6164	NPC276949
Remote Similarity	0.6162	NPC241794
Remote Similarity	0.6154	NPC473580
Remote Similarity	0.6154	NPC475196
Remote Similarity	0.6138	NPC46009
Remote Similarity	0.6129	NPC327481
Remote Similarity	0.6126	NPC471165
Remote Similarity	0.6125	NPC33742
Remote Similarity	0.6108	NPC469243
Remote Similarity	0.6103	NPC470112
Remote Similarity	0.6103	NPC470903
Remote Similarity	0.6103	NPC167763
Remote Similarity	0.6095	NPC469666
Remote Similarity	0.6089	NPC477639
Remote Similarity	0.6085	NPC129486
Remote Similarity	0.6084	NPC175726
Remote Similarity	0.6084	NPC474082
Remote Similarity	0.6082	NPC472999
Remote Similarity	0.6077	NPC233702
Remote Similarity	0.6075	NPC68650
Remote Similarity	0.6073	NPC137627
Remote Similarity	0.6071	NPC477937
Remote Similarity	0.6066	NPC244509
Remote Similarity	0.6054	NPC24617
Remote Similarity	0.6043	NPC471053
Remote Similarity	0.6043	NPC471051
Remote Similarity	0.6043	NPC471052
Remote Similarity	0.6042	NPC26108
Remote Similarity	0.6041	NPC299806
Remote Similarity	0.6041	NPC96016
Remote Similarity	0.604	NPC239660
Remote Similarity	0.604	NPC106235
Remote Similarity	0.6038	NPC110602
Remote Similarity	0.6038	NPC31385
Remote Similarity	0.6038	NPC75726
Remote Similarity	0.6038	NPC329011
Remote Similarity	0.6034	NPC16188
Remote Similarity	0.6032	NPC302597
Remote Similarity	0.6023	NPC476989
Remote Similarity	0.6022	NPC475544
Remote Similarity	0.6022	NPC114806
Remote Similarity	0.6022	NPC324081

Drug Structure

NPD6304 OpenBabel08211709092D 43 47 0 0 1 0 0 0 0 0999 V2000 -3.6281 -2.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 -1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5440 -4.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5780 -4.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2511 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3192 -3.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9922 -3.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0263 -3.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -8.7675 -2.0581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5768 -0.5746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2327 -0.4164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 1.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8016 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0768 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7108 -1.0746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4895 0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 -1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4746 -1.3510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5428 -0.8334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2108 -0.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0945 -2.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3356 1.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 1.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 3.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 1.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -0.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 1.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 -1.8177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 1.9511 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.4405 -1.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2158 -0.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3533 -3.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 13 28 1 0 0 0 0 13 30 2 0 0 0 0 14 28 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 1 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 27 1 6 0 0 0 17 22 1 1 0 0 0 17 24 1 0 0 0 0 17 29 1 0 0 0 0 18 23 1 1 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 19 27 2 3 0 0 0 19 31 1 0 0 0 0 20 29 1 0 0 0 0 20 32 2 0 0 0 0 21 29 1 0 0 0 0 21 39 1 6 0 0 0 22 33 2 0 0 0 0 22 37 1 0 0 0 0 23 34 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 31 43 1 0 0 0 0 35 40 2 0 0 0 0 36 40 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001506
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56841010
ChEBI
CAS Number

Drug Properties

Molecular Weight	594.15
ALogP	-1.2534
MLogP	2.56
XLogP	1.058
HDA	13
HBD	2
Rotatable Bonds	15
TPSA	219.65
RO5 Violation	1